9IQA

structure of the oleate hydratase V206L-mutant from Staphylococcus aureus

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17B1
Synchrotron site	SSRF
Beamline	BL17B1
Temperature [K]	100
Detector technology	CCD
Collection date	2024-01-09
Detector	MAR CCD 165 mm
Wavelength(s)	0.9793
Spacegroup name	C 1 2 1
Unit cell lengths	189.181, 113.062, 118.973
Unit cell angles	90.00, 117.12, 90.00

Refinement procedure

Resolution	42.100 - 2.090
R-factor	0.1631
Rwork	0.162
R-free	0.18780
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7kaw
RMSD bond length	0.002
RMSD bond angle	0.507
Data reduction software	HKL-3000 (v721)
Data scaling software	HKL-3000 (v721)
Phasing software	PHENIX (1.20.1_4487)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.100	2.170
High resolution limit [Å]	2.090	2.090
Rmerge	0.110	0.580
Rmeas	0.130	0.660
Rpim		0.320
Number of reflections	128561	10524
<I/σ(I)>	11.03	4.39
Completeness [%]	96.3
Redundancy	3.9
CC(1/2)	0.992	0.764

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		300	0.2 M Ammooium citrate tribasic pH 7.0, 15 % w/v Polyethylene glycol 3350